ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate

C14H16F3N3O3 — CID 158965485

IUPACethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)Nc1cc(C(F)(F)F)ccc1N1CCNC(=O)C1
InChIInChI=1S/C14H16F3N3O3/c1-2-23-13(22)19-10-7-9(14(15,16)17)3-4-11(10)20-6-5-18-12(21)8-20/h3-4,7H,2,5-6,8H2,1H3,(H,18,21)(H,19,22)
InChIKeyJNDLQCILNLGCGW-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.21
Rot. Bonds3

About ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate

ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 158965485) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate
PubChem CID158965485
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Nameethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESCCOC(=O)Nc1cc(C(F)(F)F)ccc1N1CCNC(=O)C1
InChIInChI=1S/C14H16F3N3O3/c1-2-23-13(22)19-10-7-9(14(15,16)17)3-4-11(10)20-6-5-18-12(21)8-20/h3-4,7H,2,5-6,8H2,1H3,(H,18,21)(H,19,22)
InChIKeyJNDLQCILNLGCGW-UHFFFAOYSA-N
XLogP2.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 43153554
ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
CID 82784881
4-[2-[2-ethoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-2-one
CID 60587676
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 56542629
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325
4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034
2-(methylamino)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119830300
2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]butanamide
CID 51331092
2-(4-ethoxyphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 16546340
2-(methylamino)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119828236
ethyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26725643

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate (CID 158965485) is ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate is CCOC(=O)Nc1cc(C(F)(F)F)ccc1N1CCNC(=O)C1.
What is the InChIKey of ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is JNDLQCILNLGCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-2-23-13(22)19-10-7-9(14(15,16)17)3-4-11(10)20-6-5-18-12(21)8-20/h3-4,7H,2,5-6,8H2,1H3,(H,18,21)(H,19,22).
What are the key properties of ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate?
ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 331.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 158965485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).